tert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate

C26H30F3N5O4 — CID 171852329

IUPACtert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
SMILESCOCOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c2cnccc12
InChIInChI=1S/C26H30F3N5O4/c1-25(2,3)38-24(35)34-11-5-6-17(14-34)31-23-20-13-30-10-9-18(20)22(32-33-23)19-8-7-16(26(27,28)29)12-21(19)37-15-36-4/h7-10,12-13,17H,5-6,11,14-15H2,1-4H3,(H,31,33)/t17-/m1/s1
InChIKeyHYOQKCVRSVHASX-QGZVFWFLSA-N
MW533.55 g/mol
LogP5.50
Rot. Bonds6

About tert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 171852329) has the molecular formula C26H30F3N5O4 and a molecular weight of 533.55 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
PubChem CID171852329
Molecular FormulaC26H30F3N5O4
Molecular Weight533.55 g/mol
Exact Mass533.22
IUPAC Nametert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
SMILESCOCOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c2cnccc12
InChIInChI=1S/C26H30F3N5O4/c1-25(2,3)38-24(35)34-11-5-6-17(14-34)31-23-20-13-30-10-9-18(20)22(32-33-23)19-8-7-16(26(27,28)29)12-21(19)37-15-36-4/h7-10,12-13,17H,5-6,11,14-15H2,1-4H3,(H,31,33)/t17-/m1/s1
InChIKeyHYOQKCVRSVHASX-QGZVFWFLSA-N
XLogP5.50
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151316
tert-butyl (3R)-3-[[1-(4-bromo-2-methoxyphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151271
tert-butyl (3R)-3-[[4-(2-methoxy-4-methylphenyl)-7-(trifluoromethyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151325
N-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid
CID 175849958
tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 175387977
formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide
CID 175599365
tert-butyl (3R)-3-[[4-[4-(difluoromethyl)-2-methoxyphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 170553899
2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852412
4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-1-amine
CID 171852287
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
tert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151209
tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5H-thieno[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 177071088

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate (CID 171852329) is tert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate is COCOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c2cnccc12.
What is the InChIKey of tert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is HYOQKCVRSVHASX-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H30F3N5O4/c1-25(2,3)38-24(35)34-11-5-6-17(14-34)31-23-20-13-30-10-9-18(20)22(32-33-23)19-8-7-16(26(27,28)29)12-21(19)37-15-36-4/h7-10,12-13,17H,5-6,11,14-15H2,1-4H3,(H,31,33)/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 533.55 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171852329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).